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Abolghasem Jouyban - One of the best experts on this subject based on the ideXlab platform.
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Solubility of 2-Hydroxybenzoic Acid in Water, 1-Propanol, 2-Propanol, and 2-Propanone at (298.2 to 338.2) K and Their Aqueous Binary Mixtures at 298.2 K
Journal of Chemical & Engineering Data, 2012Co-Authors: Mohammad Amin Abolghassemi Fakhree, William E. Acree, Somaieh Ahmadian, Vahid Panahi-azar, Abolghasem JouybanAbstract:Solubility of 2-hydroxybenzoic acid (salicylic acid, with measured melting point of 432 K) in water, 1-propanol, 2-propanol, and 2-Propanone was determined at (298.2 to 338.2) K and atmospheric pressure. Also, the solubility of salicylic acid in binary mixtures of 1-propanol (1) + water (2), 2-propanol (1) + water (2), and 2-Propanone (1) + water (2) at 298.2 K and atmospheric pressure was investigated. Phase separation occurred in x1= 0.114, 0.167 of 1-propanol (1) + water (2) and x1= 0.171, 0.237 of 2-Propanone (1) + water (2) mixtures. The van’t Hoff and Grant equations were used to correlate the solubility of salicylic acid in monosolvents at different temperatures. The solubility values of salicylic acid in binary mixtures of solvents were calculated using the Jouyban–Acree model (J. Chem. Eng. Data2009, 54, 1168–1170). The mean deviation was used as an error criterion. The overall mean deviation of correlated solubility data in monosolvents at different temperatures, and in mixed solvents at 298.2 K...
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Solubility of Anthracene in Quaternary Solvent Mixtures of 2,2,4-Trimethylpentane + 2-Propanone + Methanol + Alcohols at 298.15 K
Journal of Chemical & Engineering Data, 2008Co-Authors: Ali Shayanfar, Farnaz Jabbaribar, William E. Acree, Shahla Soltanpour, Ali A. Hamidi, Abolghasem JouybanAbstract:Article on the solubility of anthracene in quaternary solvent mixtures of 2,2,4-trimethylpentane + 2-Propanone + methanol + alcohols at 298.15 K
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solubility of anthracene in ternary solvent mixtures of 2 2 4 trimethylpentane 2 Propanone alcohols at 298 15 k
Journal of Chemical & Engineering Data, 2008Co-Authors: Ali Shayanfar, Somaieh Soltani, Farnaz Jabbaribar, Elnaz Tamizi, William E. Acree, Abolghasem JouybanAbstract:Experimental solubilities are reported for anthracene dissolved in ternary solvent mixtures of 2,2,4-trimethylpentane + 2-Propanone + methanol, 2,2,4-trimethylpentane + 2-Propanone + ethanol, 2,2,4-trimethylpentane + 2-Propanone + 1-propanol, and 2,2,4-trimethylpentane + 2-Propanone + 2-propanol at 298.15 K. Nineteen compositions are studied for each of the four solvent systems. Results of these measurements were used to evaluate the prediction capability of a previously developed quantitative structure–property relationship employing the experimental solubility data in monosolvents, and the overall mean deviation (OMD) of the models varied between (13.5 and 15.5) %. Using fully predictive methods, the OMDs varied between (13.1 and 18.2) %.
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Solubility of Anthracene in Ternary Solvent Mixtures of 2,2,4-Trimethylpentane + 2-Propanone + Alcohols at 298.15 K
Journal of Chemical & Engineering Data, 2008Co-Authors: Ali Shayanfar, Somaieh Soltani, Farnaz Jabbaribar, Elnaz Tamizi, William E. Acree, Abolghasem JouybanAbstract:Experimental solubilities are reported for anthracene dissolved in ternary solvent mixtures of 2,2,4-trimethylpentane + 2-Propanone + methanol, 2,2,4-trimethylpentane + 2-Propanone + ethanol, 2,2,4-trimethylpentane + 2-Propanone + 1-propanol, and 2,2,4-trimethylpentane + 2-Propanone + 2-propanol at 298.15 K. Nineteen compositions are studied for each of the four solvent systems. Results of these measurements were used to evaluate the prediction capability of a previously developed quantitative structure–property relationship employing the experimental solubility data in monosolvents, and the overall mean deviation (OMD) of the models varied between (13.5 and 15.5) %. Using fully predictive methods, the OMDs varied between (13.1 and 18.2) %.
Vithaya Ruangpornvisuti - One of the best experts on this subject based on the ideXlab platform.
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an oniom investigation of reaction mechanisms of propylene glycol dehydration over h zsm 5 and h mor catalysts
Journal of Molecular Catalysis A-chemical, 2012Co-Authors: Arunwan Jansen, Vithaya RuangpornvisutiAbstract:Abstract The reaction mechanisms for dehydration of propylene glycol (1,2-propanediol) to Propanone and propanal over the H-ZSM-5 and H-MOR catalysts have been theoretically studied using ONIOM(MO:MO) approach. The H-ZSM-5 and H-MOR catalysts modeled as 52T and 68T clusters were employed in the ONIOM(B3LYP/6-31+G(d):AM1) method. For the reaction either over the H-ZSM-5 or H-MOR catalysts, four steps for the propylene glycol conversion to Propanone and three steps for the conversion to propanal were found. Thermodynamic properties, rate and equilibrium constants of these reactions are reported.
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a density functional study of propylene glycol conversion to propanal and Propanone of various acid catalyzed reaction models a water addition effect
Journal of Computational Chemistry, 2005Co-Authors: Chompoonut Rungnim, Vithaya RuangpornvisutiAbstract:The acid-catalyzed models on reaction mechanisms of pinacol rearrangement of propylene glycol conversion to propanal and Propanone have been investigated using the density functional method at 298.15 K. Thermodynamic quantities of activation steps of four water-addition models were obtained. The number of added water interacting with the transition states of three concerted pathways has obviously affected the product ratio. The relative energetic profiles of the conversion reactions of all solvation models have been comparatively displayed. Estimation of the percent ratio of product composition computed from activation free energies of each acid-catalyzed reaction model was carried out. The percent ratios of propanal and Propanone were decreased as the number of added water increased. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1592–1599, 2005
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A density functional study of propylene glycol conversion to propanal and Propanone of various acid‐catalyzed reaction models: A water‐addition effect
Journal of computational chemistry, 2005Co-Authors: Chompoonut Rungnim, Vithaya RuangpornvisutiAbstract:The acid-catalyzed models on reaction mechanisms of pinacol rearrangement of propylene glycol conversion to propanal and Propanone have been investigated using the density functional method at 298.15 K. Thermodynamic quantities of activation steps of four water-addition models were obtained. The number of added water interacting with the transition states of three concerted pathways has obviously affected the product ratio. The relative energetic profiles of the conversion reactions of all solvation models have been comparatively displayed. Estimation of the percent ratio of product composition computed from activation free energies of each acid-catalyzed reaction model was carried out. The percent ratios of propanal and Propanone were decreased as the number of added water increased.
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a density functional study of propylene glycol conversion to propanal and Propanone of various acid catalyzed reaction models a water addition effect
Journal of Computational Chemistry, 2005Co-Authors: Chompoonut Rungnim, Vithaya RuangpornvisutiAbstract:The acid-catalyzed models on reaction mechanisms of pinacol rearrangement of propylene glycol conversion to propanal and Propanone have been investigated using the density functional method at 298.15 K. Thermodynamic quantities of activation steps of four water-addition models were obtained. The number of added water interacting with the transition states of three concerted pathways has obviously affected the product ratio. The relative energetic profiles of the conversion reactions of all solvation models have been comparatively displayed. Estimation of the percent ratio of product composition computed from activation free energies of each acid-catalyzed reaction model was carried out. The percent ratios of propanal and Propanone were decreased as the number of added water increased.
Deresh Ramjugernath - One of the best experts on this subject based on the ideXlab platform.
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isothermal vapour liquid equilibrium data for the binary systems 2 Propanone 2 butanol or propanoic acid
Fluid Phase Equilibria, 2017Co-Authors: Jeremy Pillay, Samuel A. Iwarere, Paramespri Naidoo, David J Raal, Deresh RamjugernathAbstract:Abstract Isothermal vapour-liquid equilibrium (VLE) data were measured for 2-Propanone + 2-butanol at (333.15 and 353.15) K and 2-Propanone + propanoic acid at (333.15, 353.15, and 373.15) K. For the sub-atmospheric pressure measurements, a dynamic recirculating VLE glass still operated isothermally was used, whilst a novel recirculating stainless steel of similar architecture, capable of operating at pressures up to 750 kPa was used for measurements above atmospheric pressures. The experimental VLE data for the 2-Propanone + 2-butanol system at (333.15 and 353.15) K were correlated to the Wilson and NRTL models using the gamma-phi approach with the Hayden and O'Connell correlation employed for calculating the second virial coefficients. For the 2-Propanone + propanoic acid system, the considerably more complex iterative procedure of Prausnitz et al. [J.M. Prausnitz, T.F. Anderson, E.A. Grens, C.A. Eckert, R. Hsieh, J.P. O'Connell, Computer Calculations for Multicomponent Vapour-Liquid and Liquid-Liquid Equilibrium, Prentice- Hall, New Jersey, 1980] was utilized to account for acid dimerization in the vapour phase. In the computational procedure for finding liquid phase activity coefficients, true species vapour phase mole fractions (ηi) are solved for, with the equilibrium association constant, Ki emerging from the computations. The thermodynamic consistency of the data was verified through the point and direct test methods of Van Ness.
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Isothermal vapour-liquid equilibrium data for the binary systems 2-Propanone + (2-butanol or propanoic acid)
Fluid Phase Equilibria, 2017Co-Authors: Jeremy Pillay, Samuel A. Iwarere, J. David Raal, Paramespri Naidoo, Deresh RamjugernathAbstract:Abstract Isothermal vapour-liquid equilibrium (VLE) data were measured for 2-Propanone + 2-butanol at (333.15 and 353.15) K and 2-Propanone + propanoic acid at (333.15, 353.15, and 373.15) K. For the sub-atmospheric pressure measurements, a dynamic recirculating VLE glass still operated isothermally was used, whilst a novel recirculating stainless steel of similar architecture, capable of operating at pressures up to 750 kPa was used for measurements above atmospheric pressures. The experimental VLE data for the 2-Propanone + 2-butanol system at (333.15 and 353.15) K were correlated to the Wilson and NRTL models using the gamma-phi approach with the Hayden and O'Connell correlation employed for calculating the second virial coefficients. For the 2-Propanone + propanoic acid system, the considerably more complex iterative procedure of Prausnitz et al. [J.M. Prausnitz, T.F. Anderson, E.A. Grens, C.A. Eckert, R. Hsieh, J.P. O'Connell, Computer Calculations for Multicomponent Vapour-Liquid and Liquid-Liquid Equilibrium, Prentice- Hall, New Jersey, 1980] was utilized to account for acid dimerization in the vapour phase. In the computational procedure for finding liquid phase activity coefficients, true species vapour phase mole fractions (ηi) are solved for, with the equilibrium association constant, Ki emerging from the computations. The thermodynamic consistency of the data was verified through the point and direct test methods of Van Ness.
Ryo Ohmura - One of the best experts on this subject based on the ideXlab platform.
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phase equilibrium for structure ii clathrate hydrates formed with fluoromethane propan 2 ol 2 methyl 2 propanol or 2 Propanone
The Journal of Chemical Thermodynamics, 2012Co-Authors: Masatoshi Imai, Shinnosuke Nitta, Satoshi Takeya, Ryo OhmuraAbstract:Abstract This paper presents phase-equilibrium pressure–temperature data for the clathrate hydrates formed in the three component systems each consisting of a hydrate-forming gas, a water-soluble freezing-point depression material, and water. These systems are {fluoromethane (CH 3 F) + propan-2-ol + water}, (fluoromethane + 2-methyl-2-propanol + water), and (fluoromethane + 2-Propanone + water). The mole ratio of water and the water-soluble material (papan-2-ol, 2-methyl-2-propanol, or 2-Propanone) was 17:1. The temperature range over which the phase-equilibrium measurements were performed extended to 267.6 K on the lower side and 295.8 K on the higher side. The phase-equilibrium pressures in these three systems were found to be lower than that in the binary (fluoromethane + water) system at a given system temperature. The crystallographic structure of the hydrates formed in the systems with 2-methyl-2-propanol and 2-Propanone was determined to be structure II based on the powder X-ray diffraction measurements.
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Phase equilibrium for structure II clathrate hydrates formed with (fluoromethane + propan-2-ol, 2-methyl-2-propanol, or 2-Propanone)
The Journal of Chemical Thermodynamics, 2012Co-Authors: Masatoshi Imai, Shinnosuke Nitta, Satoshi Takeya, Ryo OhmuraAbstract:Abstract This paper presents phase-equilibrium pressure–temperature data for the clathrate hydrates formed in the three component systems each consisting of a hydrate-forming gas, a water-soluble freezing-point depression material, and water. These systems are {fluoromethane (CH 3 F) + propan-2-ol + water}, (fluoromethane + 2-methyl-2-propanol + water), and (fluoromethane + 2-Propanone + water). The mole ratio of water and the water-soluble material (papan-2-ol, 2-methyl-2-propanol, or 2-Propanone) was 17:1. The temperature range over which the phase-equilibrium measurements were performed extended to 267.6 K on the lower side and 295.8 K on the higher side. The phase-equilibrium pressures in these three systems were found to be lower than that in the binary (fluoromethane + water) system at a given system temperature. The crystallographic structure of the hydrates formed in the systems with 2-methyl-2-propanol and 2-Propanone was determined to be structure II based on the powder X-ray diffraction measurements.
Juhani Aittamaa - One of the best experts on this subject based on the ideXlab platform.
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Vapor Liquid Equilibrium for Six Binary Systems of C4-Hydrocarbons + 2-Propanone
Journal of Chemical & Engineering Data, 2006Co-Authors: Matti Pasanen, Petri Uusi-kyyny, Juha-pekka Pokki, Minna Pakkanen, Anna Zaytseva, Juhani AittamaaAbstract:Isothermal vapor−liquid equilibrium of the six binary systems 2-Propanone + n-butane, + 2-methylpropane, + 1-butene, + cis-2-butene, + 2-methylpropene, + trans-2-butene were measured from (364.1 to 365.46) K with an automated static total pressure apparatus. Measured pTz data was reduced into pTxy data using the Barker method. Error analysis was conducted for all measured and calculated data. All measured systems exhibited positive deviation from Raoult's law, and an azeotropic point was found for the n-butane + 2-Propanone system. Parameters of Wilson and UNIQUAC activity coefficient models were regressed with the experimental VLE data. Results obtained with two predictive methods, UNIFAC and COSMO-RS, were compared with measured data.
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Isothermal vapour-liquid equilibrium measurements for six binary systems of C4 hydrocarbons + 2-Propanone
Fluid Phase Equilibria, 2004Co-Authors: Younghun Kim, Petri Uusi-kyyny, Juha-pekka Pokki, Minna Pakkanen, Raimo Multala, Lasse M. Westerlund, Juhani AittamaaAbstract:Abstract A static total pressure apparatus was built to measure isothermal vapour–liquid equilibrium (VLE) of six binary systems of n -butane + 2-Propanone at 330.2 K, 2-methyl-propane + 2-Propanone at 318.6 K, 1-butene + 2-Propanone at 323.3 K, cis -2-butene + 2-Propanone at 331.9 K, 2-methyl-propene + 2-Propanone at 323.1 K, and trans -2-butene + 2-Propanone at 332.1 K. Total pressure measurements were performed to obtain pTz data. The measurements are treated using the Barker's method to provide pTxy . VLE data have been correlated by Wilson, UNIQUAC, and NRTL activity coefficient models as well as using Legendre polynomials.
